N-(1-phenylethyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 409407
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccccc1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)22-10-7-11-23-17(13-22)12-18(21-23)19(24)20-15(3)16-8-5-4-6-9-16/h4-6,8-9,12,14-15H,7,10-11,13H2,1-3H3,(H,20,24)
• InChIKey: WBEOAMZOQYGJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-(1-phenylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.146073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49389037
• LogD (pH = 7.4): 2.1475878
• Log P: 2.5255363
• 摩尔折射率: 108.0799 cm^3
• 极化性: 36.858353 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4